(2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide

C26H36FN5O5Si — CID 23844280

IUPAC(2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide
SMILESC=CCN1C(=O)[C@]2(O[C@H](CCn3cc(CCO)nn3)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(NC(=O)[C@H](C)O)ccc21
InChIInChI=1S/C26H36FN5O5Si/c1-6-11-32-21-8-7-18(28-24(35)17(3)34)14-20(21)26(25(32)36)16(2)23(38(4,5)27)22(37-26)9-12-31-15-19(10-13-33)29-30-31/h6-8,14-17,22-23,33-34H,1,9-13H2,2-5H3,(H,28,35)/t16-,17-,22+,23-,26+/m0/s1
InChIKeyUTLSGTUODTWHBJ-LXYNUGIWSA-N
MW545.69 g/mol
LogP2.53
Rot. Bonds10

About (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide

(2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide (PubChem CID 23844280) has the molecular formula C26H36FN5O5Si and a molecular weight of 545.69 g/mol. Its IUPAC name is (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide
PubChem CID23844280
Molecular FormulaC26H36FN5O5Si
Molecular Weight545.69 g/mol
Exact Mass545.25
IUPAC Name(2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide
SMILESC=CCN1C(=O)[C@]2(O[C@H](CCn3cc(CCO)nn3)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(NC(=O)[C@H](C)O)ccc21
InChIInChI=1S/C26H36FN5O5Si/c1-6-11-32-21-8-7-18(28-24(35)17(3)34)14-20(21)26(25(32)36)16(2)23(38(4,5)27)22(37-26)9-12-31-15-19(10-13-33)29-30-31/h6-8,14-17,22-23,33-34H,1,9-13H2,2-5H3,(H,28,35)/t16-,17-,22+,23-,26+/m0/s1
InChIKeyUTLSGTUODTWHBJ-LXYNUGIWSA-N
XLogP2.53
TPSA129.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide (CID 23844280) is (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide is C=CCN1C(=O)[C@]2(O[C@H](CCn3cc(CCO)nn3)[C@@H]([Si](C)(C)F)[C@@H]2C)c2cc(NC(=O)[C@H](C)O)ccc21.
What is the InChIKey of (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide?
The InChIKey is UTLSGTUODTWHBJ-LXYNUGIWSA-N. The full InChI is InChI=1S/C26H36FN5O5Si/c1-6-11-32-21-8-7-18(28-24(35)17(3)34)14-20(21)26(25(32)36)16(2)23(38(4,5)27)22(37-26)9-12-31-15-19(10-13-33)29-30-31/h6-8,14-17,22-23,33-34H,1,9-13H2,2-5H3,(H,28,35)/t16-,17-,22+,23-,26+/m0/s1.
What are the key properties of (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide?
(2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide has a molecular weight of 545.69 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide is sourced from PubChem (CID 23844280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).